(9S,14S,38S,43S)-26,55-dioxa-8,15,37,44-tetrazaundecacyclo[54.2.2.222,25.227,30.251,54.12,6.117,21.131,35.146,50.09,14.038,43]heptaconta-1(59),2(70),3,5,7,15,17,19,21(69),22,24,27,29,31(64),32,34,36,44,46,48,50(63),51(62),52,54(61),56(60),57,65,67-octacosaene-5,18,34,47-tetrol

C64H56N4O6 — CID 136805981

IUPAC(9S,14S,38S,43S)-26,55-dioxa-8,15,37,44-tetrazaundecacyclo[54.2.2.222,25.227,30.251,54.12,6.117,21.131,35.146,50.09,14.038,43]heptaconta-1(59),2(70),3,5,7,15,17,19,21(69),22,24,27,29,31(64),32,34,36,44,46,48,50(63),51(62),52,54(61),56(60),57,65,67-octacosaene-5,18,34,47-tetrol
SMILESOc1ccc2cc1/C=N\[C@H]1CCCC[C@@H]1/N=C/c1cc(ccc1O)-c1ccc(cc1)Oc1ccc(cc1)-c1ccc(O)c(c1)/C=N\[C@H]1CCCC[C@@H]1/N=C/c1cc(ccc1O)-c1ccc(cc1)Oc1ccc-2cc1
InChIInChI=1S/C64H56N4O6/c69-61-29-17-45-33-49(61)37-65-57-5-1-2-6-58(57)66-38-50-34-46(18-30-62(50)70)42-11-23-54(24-12-42)74-56-27-15-44(16-28-56)48-20-32-64(72)52(36-48)40-68-60-8-4-3-7-59(60)67-39-51-35-47(19-31-63(51)71)43-13-25-55(26-14-43)73-53-21-9-41(45)10-22-53/h9-40,57-60,69-72H,1-8H2/b65-37-,66-38+,67-39+,68-40-/t57-,58-,59-,60-/m0/s1
InChIKeyDRFQCNLAGONUKY-WWLJUTOYSA-N
MW977.17 g/mol
LogP14.77
Rot. Bonds

About (9S,14S,38S,43S)-26,55-dioxa-8,15,37,44-tetrazaundecacyclo[54.2.2.222,25.227,30.251,54.12,6.117,21.131,35.146,50.09,14.038,43]heptaconta-1(59),2(70),3,5,7,15,17,19,21(69),22,24,27,29,31(64),32,34,36,44,46,48,50(63),51(62),52,54(61),56(60),57,65,67-octacosaene-5,18,34,47-tetrol

(9S,14S,38S,43S)-26,55-dioxa-8,15,37,44-tetrazaundecacyclo[54.2.2.222,25.227,30.251,54.12,6.117,21.131,35.146,50.09,14.038,43]heptaconta-1(59),2(70),3,5,7,15,17,19,21(69),22,24,27,29,31(64),32,34,36,44,46,48,50(63),51(62),52,54(61),56(60),57,65,67-octacosaene-5,18,34,47-tetrol (PubChem CID 136805981) has the molecular formula C64H56N4O6 and a molecular weight of 977.17 g/mol. Its IUPAC name is (9S,14S,38S,43S)-26,55-dioxa-8,15,37,44-tetrazaundecacyclo[54.2.2.222,25.227,30.251,54.12,6.117,21.131,35.146,50.09,14.038,43]heptaconta-1(59),2(70),3,5,7,15,17,19,21(69),22,24,27,29,31(64),32,34,36,44,46,48,50(63),51(62),52,54(61),56(60),57,65,67-octacosaene-5,18,34,47-tetrol.

Molecular Properties

Compound Name(9S,14S,38S,43S)-26,55-dioxa-8,15,37,44-tetrazaundecacyclo[54.2.2.222,25.227,30.251,54.12,6.117,21.131,35.146,50.09,14.038,43]heptaconta-1(59),2(70),3,5,7,15,17,19,21(69),22,24,27,29,31(64),32,34,36,44,46,48,50(63),51(62),52,54(61),56(60),57,65,67-octacosaene-5,18,34,47-tetrol
PubChem CID136805981
Molecular FormulaC64H56N4O6
Molecular Weight977.17 g/mol
Exact Mass976.42
IUPAC Name(9S,14S,38S,43S)-26,55-dioxa-8,15,37,44-tetrazaundecacyclo[54.2.2.222,25.227,30.251,54.12,6.117,21.131,35.146,50.09,14.038,43]heptaconta-1(59),2(70),3,5,7,15,17,19,21(69),22,24,27,29,31(64),32,34,36,44,46,48,50(63),51(62),52,54(61),56(60),57,65,67-octacosaene-5,18,34,47-tetrol
SMILESOc1ccc2cc1/C=N\[C@H]1CCCC[C@@H]1/N=C/c1cc(ccc1O)-c1ccc(cc1)Oc1ccc(cc1)-c1ccc(O)c(c1)/C=N\[C@H]1CCCC[C@@H]1/N=C/c1cc(ccc1O)-c1ccc(cc1)Oc1ccc-2cc1
InChIInChI=1S/C64H56N4O6/c69-61-29-17-45-33-49(61)37-65-57-5-1-2-6-58(57)66-38-50-34-46(18-30-62(50)70)42-11-23-54(24-12-42)74-56-27-15-44(16-28-56)48-20-32-64(72)52(36-48)40-68-60-8-4-3-7-59(60)67-39-51-35-47(19-31-63(51)71)43-13-25-55(26-14-43)73-53-21-9-41(45)10-22-53/h9-40,57-60,69-72H,1-8H2/b65-37-,66-38+,67-39+,68-40-/t57-,58-,59-,60-/m0/s1
InChIKeyDRFQCNLAGONUKY-WWLJUTOYSA-N
XLogP14.77
TPSA148.82 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500977.17
LogP ≤ 514.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (9S,14S,38S,43S)-26,55-dioxa-8,15,37,44-tetrazaundecacyclo[54.2.2.222,25.227,30.251,54.12,6.117,21.131,35.146,50.09,14.038,43]heptaconta-1(59),2(70),3,5,7,15,17,19,21(69),22,24,27,29,31(64),32,34,36,44,46,48,50(63),51(62),52,54(61),56(60),57,65,67-octacosaene-5,18,34,47-tetrol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (9S,14S,38S,43S)-26,55-dioxa-8,15,37,44-tetrazaundecacyclo[54.2.2.222,25.227,30.251,54.12,6.117,21.131,35.146,50.09,14.038,43]heptaconta-1(59),2(70),3,5,7,15,17,19,21(69),22,24,27,29,31(64),32,34,36,44,46,48,50(63),51(62),52,54(61),56(60),57,65,67-octacosaene-5,18,34,47-tetrol?
The IUPAC name of (9S,14S,38S,43S)-26,55-dioxa-8,15,37,44-tetrazaundecacyclo[54.2.2.222,25.227,30.251,54.12,6.117,21.131,35.146,50.09,14.038,43]heptaconta-1(59),2(70),3,5,7,15,17,19,21(69),22,24,27,29,31(64),32,34,36,44,46,48,50(63),51(62),52,54(61),56(60),57,65,67-octacosaene-5,18,34,47-tetrol (CID 136805981) is (9S,14S,38S,43S)-26,55-dioxa-8,15,37,44-tetrazaundecacyclo[54.2.2.222,25.227,30.251,54.12,6.117,21.131,35.146,50.09,14.038,43]heptaconta-1(59),2(70),3,5,7,15,17,19,21(69),22,24,27,29,31(64),32,34,36,44,46,48,50(63),51(62),52,54(61),56(60),57,65,67-octacosaene-5,18,34,47-tetrol.
What is the SMILES notation for (9S,14S,38S,43S)-26,55-dioxa-8,15,37,44-tetrazaundecacyclo[54.2.2.222,25.227,30.251,54.12,6.117,21.131,35.146,50.09,14.038,43]heptaconta-1(59),2(70),3,5,7,15,17,19,21(69),22,24,27,29,31(64),32,34,36,44,46,48,50(63),51(62),52,54(61),56(60),57,65,67-octacosaene-5,18,34,47-tetrol?
The canonical SMILES for (9S,14S,38S,43S)-26,55-dioxa-8,15,37,44-tetrazaundecacyclo[54.2.2.222,25.227,30.251,54.12,6.117,21.131,35.146,50.09,14.038,43]heptaconta-1(59),2(70),3,5,7,15,17,19,21(69),22,24,27,29,31(64),32,34,36,44,46,48,50(63),51(62),52,54(61),56(60),57,65,67-octacosaene-5,18,34,47-tetrol is Oc1ccc2cc1/C=N\[C@H]1CCCC[C@@H]1/N=C/c1cc(ccc1O)-c1ccc(cc1)Oc1ccc(cc1)-c1ccc(O)c(c1)/C=N\[C@H]1CCCC[C@@H]1/N=C/c1cc(ccc1O)-c1ccc(cc1)Oc1ccc-2cc1.
What is the InChIKey of (9S,14S,38S,43S)-26,55-dioxa-8,15,37,44-tetrazaundecacyclo[54.2.2.222,25.227,30.251,54.12,6.117,21.131,35.146,50.09,14.038,43]heptaconta-1(59),2(70),3,5,7,15,17,19,21(69),22,24,27,29,31(64),32,34,36,44,46,48,50(63),51(62),52,54(61),56(60),57,65,67-octacosaene-5,18,34,47-tetrol?
The InChIKey is DRFQCNLAGONUKY-WWLJUTOYSA-N. The full InChI is InChI=1S/C64H56N4O6/c69-61-29-17-45-33-49(61)37-65-57-5-1-2-6-58(57)66-38-50-34-46(18-30-62(50)70)42-11-23-54(24-12-42)74-56-27-15-44(16-28-56)48-20-32-64(72)52(36-48)40-68-60-8-4-3-7-59(60)67-39-51-35-47(19-31-63(51)71)43-13-25-55(26-14-43)73-53-21-9-41(45)10-22-53/h9-40,57-60,69-72H,1-8H2/b65-37-,66-38+,67-39+,68-40-/t57-,58-,59-,60-/m0/s1.
What are the key properties of (9S,14S,38S,43S)-26,55-dioxa-8,15,37,44-tetrazaundecacyclo[54.2.2.222,25.227,30.251,54.12,6.117,21.131,35.146,50.09,14.038,43]heptaconta-1(59),2(70),3,5,7,15,17,19,21(69),22,24,27,29,31(64),32,34,36,44,46,48,50(63),51(62),52,54(61),56(60),57,65,67-octacosaene-5,18,34,47-tetrol?
(9S,14S,38S,43S)-26,55-dioxa-8,15,37,44-tetrazaundecacyclo[54.2.2.222,25.227,30.251,54.12,6.117,21.131,35.146,50.09,14.038,43]heptaconta-1(59),2(70),3,5,7,15,17,19,21(69),22,24,27,29,31(64),32,34,36,44,46,48,50(63),51(62),52,54(61),56(60),57,65,67-octacosaene-5,18,34,47-tetrol has a molecular weight of 977.17 g/mol, XLogP of 14.77, 0 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,14S,38S,43S)-26,55-dioxa-8,15,37,44-tetrazaundecacyclo[54.2.2.222,25.227,30.251,54.12,6.117,21.131,35.146,50.09,14.038,43]heptaconta-1(59),2(70),3,5,7,15,17,19,21(69),22,24,27,29,31(64),32,34,36,44,46,48,50(63),51(62),52,54(61),56(60),57,65,67-octacosaene-5,18,34,47-tetrol is sourced from PubChem (CID 136805981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).